Ligand profile

CHEMBL4204489

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01311 — Methylmalonate semialdehyde dehydrogenase acylating

Via homolog UniProt P00352 Formula C₂₈H₃₂FN₅O₂
pchembl 7.89 ~12.9 nM
Mol. weight 489.60 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4204489
UniProt (similar protein)
P00352
pchembl
7.890 (~12.9 nM)
Target protein
KP13_01311

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 489.60 Da
LogP (Crippen) 3.98
H-bond donors 0
H-bond acceptors 5
TPSA 80.54 Ų
Rotatable bonds 5
Aromatic rings 2 / 6
Heavy atoms 36
Fraction sp³ C 0.57
Formula C₂₈H₃₂FN₅O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 80.5
  • −1 ≤ LogP ≤ 5 3.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 489.6
  • LogP ≤ 5 3.98
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 80.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N#CC1(CC2CC2)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1
InChI 
InChI=1S/C28H32FN5O2/c29-21-5-6-24-22(15-21)25(32-9-7-28(18-30,8-10-32)16-19-1-2-19)23(17-31-24)27(36)34-13-11-33(12-14-34)26(35)20-3-4-20/h5-6,15,17,19-20H,1-4,7-14,16H2
InChIKey 
IOXNMWMNNXUJHI-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF00171

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_01311.

PDB 11

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 99

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)